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PUBCHEM-ZINC05701102

 MMsINC code: MMs03353303
Type: Neutral
Formula: C7H15NO2
SMILES:   O1CCN(CC1)CCOC
InChI:   InChI=1/C7H15NO2/c1-9-5-2-8-3-6-10-7-4-8/h2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: 0.07745  SlogP: -0.035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199828  Sterimol/B1: 2.54812  Sterimol/B2: 3.4895  Sterimol/B3: 3.98215
  Sterimol/B4: 4.22119  Sterimol/L: 10.8488 
 
 Surface and Volume Properties
  Accessible surface: 357.348  Positive charged surface: 335.459  Negative charged surface: 21.8884  Volume: 154.375
  Hydrophobic surface: 335.459  Hydrophilic surface: 21.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03353304
PUBCHEM-ZINC05701102